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Isophthalic acid, 2,3-dichlorophenyl isohexyl ester
SpectraBase Compound ID 8d3yQOhi5DQ
InChI InChI=1S/C20H20Cl2O4/c1-13(2)6-5-11-25-19(23)14-7-3-8-15(12-14)20(24)26-17-10-4-9-16(21)18(17)22/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKey JFVKTPZVFLJCKQ-UHFFFAOYSA-N
Mol Weight 395.28 g/mol
Molecular Formula C20H20Cl2O4
Exact Mass 394.073865 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gjl5zv2PnKl
Name Isophthalic acid, 2,3-dichlorophenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.073864520 u
Formula C20H20Cl2O4
InChI InChI=1S/C20H20Cl2O4/c1-13(2)6-5-11-25-19(23)14-7-3-8-15(12-14)20(24)26-17-10-4-9-16(21)18(17)22/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKey JFVKTPZVFLJCKQ-UHFFFAOYSA-N
Molecular Weight 395.282 g/mol
SMILES C1=C(C(=C(C=C1)Cl)Cl)OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O